7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H27ClN2O5 — CID 78252239

IUPAC7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(C2C3=C(OC4CC(C)C(Cl)CC4C3=O)C(=O)N2Cc2cccnc2)cc1OC
InChIInChI=1S/C26H27ClN2O5/c1-14-9-20-17(11-18(14)27)24(30)22-23(16-6-7-19(32-2)21(10-16)33-3)29(26(31)25(22)34-20)13-15-5-4-8-28-12-15/h4-8,10,12,14,17-18,20,23H,9,11,13H2,1-3H3
InChIKeySYEQJROTKDGALQ-UHFFFAOYSA-N
MW482.96 g/mol
LogP4.06
Rot. Bonds5

About 7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78252239) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is 7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78252239
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC Name7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(C2C3=C(OC4CC(C)C(Cl)CC4C3=O)C(=O)N2Cc2cccnc2)cc1OC
InChIInChI=1S/C26H27ClN2O5/c1-14-9-20-17(11-18(14)27)24(30)22-23(16-6-7-19(32-2)21(10-16)33-3)29(26(31)25(22)34-20)13-15-5-4-8-28-12-15/h4-8,10,12,14,17-18,20,23H,9,11,13H2,1-3H3
InChIKeySYEQJROTKDGALQ-UHFFFAOYSA-N
XLogP4.06
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

7-chloro-1-(4-ethylphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78253449
7-chloro-1-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78252908
1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73262294
1-(3,4-diethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73262291
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78369743
1-(4-chlorophenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78251953
7-chloro-1-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261401
1-(3-chlorophenyl)-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254430
1-(4-butoxy-3-methoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261381
2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261505
1-(4-hydroxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261592
2-(2-methoxyethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74685362

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78252239) is 7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(C2C3=C(OC4CC(C)C(Cl)CC4C3=O)C(=O)N2Cc2cccnc2)cc1OC.
What is the InChIKey of 7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is SYEQJROTKDGALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5/c1-14-9-20-17(11-18(14)27)24(30)22-23(16-6-7-19(32-2)21(10-16)33-3)29(26(31)25(22)34-20)13-15-5-4-8-28-12-15/h4-8,10,12,14,17-18,20,23H,9,11,13H2,1-3H3.
What are the key properties of 7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 482.96 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78252239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).